Molecule

ID:31455

General Information
Structure
Molecular Formula
C₁₁H₁₇Cl₂N₃O
Molecular Mass
278.17818
Exact Mass
277.07486754
Charge
0
InChI
InChI=1S/C11H15N3O.2ClH/c1-2-11-13-9-7-8(12)3-4-10(9)14(11)5-6-15;;/h3-4,7,15H,2,5-6,12H2,1H3;2*1H
InChIKey
SMRZVJOZLVBLAD-UHFFFAOYSA-N
Canonic Smiles
OCCn1c(CC)nc2c1ccc(c2)N.Cl.Cl
Isomeric Smiles
n1c(n(c2c1cc(cc2)N)CCO)CC.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.456395
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5492979
LogD (pH = 7.4)
0.4385628
Log P
0.7877527
Molar Refractivity
59.9255
Polarizability
23.606236
Polar Surface Area
64.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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